[2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate

C29H37F3O7 — CID 70561291

About [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate

[2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate (PubChem CID 70561291) has the molecular formula C29H37F3O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate
• PubChem CID: 70561291
• Molecular Formula: C29H37F3O7
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25
• IUPAC Name: [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate
• SMILES: CCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)C(C)C[C@H]2[C@@H]3CC(F)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
• InChI: InChI=1S/C29H37F3O7/c1-6-8-23(37)38-14-21(35)29(39-22(36)7-2)15(3)11-16-17-12-18(30)24-25(31)19(33)9-10-26(24,4)28(17,32)20(34)13-27(16,29)5/h9-10,15-18,20,34H,6-8,11-14H2,1-5H3/t15?,16-,17-,18?,20?,26-,27-,28-,29-/m0/s1
• InChIKey: CYOBNUBNIQPAHF-CAWMYXSPSA-N
• XLogP: 4.45
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate?

The IUPAC name of [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate (CID 70561291) is [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate.

What is the SMILES notation for [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate?

The canonical SMILES for [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate is CCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)C(C)C[C@H]2[C@@H]3CC(F)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C.

What is the InChIKey of [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate?

The InChIKey is CYOBNUBNIQPAHF-CAWMYXSPSA-N. The full InChI is InChI=1S/C29H37F3O7/c1-6-8-23(37)38-14-21(35)29(39-22(36)7-2)15(3)11-16-17-12-18(30)24-25(31)19(33)9-10-26(24,4)28(17,32)20(34)13-27(16,29)5/h9-10,15-18,20,34H,6-8,11-14H2,1-5H3/t15?,16-,17-,18?,20?,26-,27-,28-,29-/m0/s1.

What are the key properties of [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate?

[2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate has a molecular weight of 554.60 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate is sourced from PubChem (CID 70561291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).